Installation

The newest versions of the package are compatible with Python 3.X (tested on 3.5, 3.6 and 3.7). DScribe versions <= 0.2.7 also support Python 2.7. We currently only support Unix-based systems, including Linux and macOS. For Windows-machines we suggest using the Windows Subsystem for Linux (WSL). The exact list of dependencies are given in setup.py and all of them will be automatically installed during setup.

The latest stable release is available through pip: (add the -\-user flag if root access is not available)

pip install dscribe

To install the latest development version, clone the source code from github and install with pip from local file:

git clone https://github.com/SINGROUP/dscribe.git
cd dscribe
pip install .

Common issues

  • fatal error: pybind11/pybind11.h: No such file or directory: The package depends on pybind11 which is used for communication between python and the C++ extensions. Although pybind11 is specified as a requirement in setup.py, you may experience issues in pip correctly finding it. In this case you will need to install pybind11 before attempting to install dscribe by using the following command:

    pip install pybind11

  • fatal error: Python.h: No such file or directory: The package depends on C/C++ extensions that are compiled during the setup. For the compilation to work you will need to install the pythonX.X-dev-package, where X.X is the python version you use to run dscribe. E.g. for python 3.7 on Ubuntu this package could be installed with:

    sudo apt install python3.7-dev